Re: [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False

the sdf doesnt parse so well for me when pasted from the mail(and seems to contain an unusual conformation) but have you tried to turn includeNeighbors=True in this line: numHs = a.GetTotalNumHs(includeNeighbors=True) in case this fixes your issue, discussion why this flag is needed can be found

[Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False

Dear list, This code: --- #!/usr/bin/env python3 import argparse, sys from rdkit import Chem def debug_mol(m): for a in m.GetAtoms(): i = a.GetIdx() anum = a.GetAtomicNum() numHs = a.GetTotalNumHs() print('%d %d %d' % (i, anum, numHs)) if __name__ ==

[Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK)

Hi all, I hope this finds you well. We have a new opening in the Data Sciences and Quantitative Biology department at AstraZeneca (Cambridge, UK). The successful candidate will provide computational analysis and statistical solutions to enable and enhance the output from our hit discovery